ChemSpider 2D Image | Diethyl 2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate | C22H23N3O7S

Diethyl 2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

  • Molecular FormulaC22H23N3O7S
  • Average mass473.499 Da
  • Monoisotopic mass473.125671 Da
  • ChemSpider ID4705158

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[(2E)-3-(4-Nitrophényl)-2-propenoyl]amino}-4,7-dihydrothiéno[2,3-c]pyridine-3,6(5H)-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,7-dihydrothieno[2,3-c]pyridin-3,6(5H)-dicarboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine-3,6(5H)-dicarboxylic acid, 4,7-dihydro-2-[[(2E)-3-(4-nitrophenyl)-1-oxo-2-propen-1-yl]amino]-, diethyl ester [ACD/Index Name]
(E)-diethyl 2-(3-(4-nitrophenyl)acrylamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
3,6-diethyl 2-[(2E)-3-(4-nitrophenyl)prop-2-enamido]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
946236-56-2 [RN]
diethyl (e)-2-(3-(4-nitrophenyl)acrylamido)-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate
diethyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 697.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.6±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 892.82
    ACD/KOC (pH 5.5): 4505.63
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 892.77
    ACD/KOC (pH 7.4): 4505.39
    Polar Surface Area: 159 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 339.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1487
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1312 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -15.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7356
   Biowin2 (Non-Linear Model)     :   0.8941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4040
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6591
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 19.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  8.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 248.1821 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.737E+004
      Log Koc:  4.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.422 (BCF = 263.9)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+014  hours   (6.788E+012 days)
    Half-Life from Model Lake : 1.777E+015  hours   (7.405E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16e-006       1.01         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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